2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C29H26N2O7S — CID 3427279

About 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3427279) has the molecular formula C29H26N2O7S and a molecular weight of 546.60 g/mol. Its IUPAC name is 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3427279
• Molecular Formula: C29H26N2O7S
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC
• InChI: InChI=1S/C29H26N2O7S/c1-5-13-37-20-12-8-17(14-22(20)36-6-2)25-24(26(32)21-11-7-16(3)38-21)27(33)28(34)31(25)29-30-19-10-9-18(35-4)15-23(19)39-29/h5,7-12,14-15,25,33H,1,6,13H2,2-4H3
• InChIKey: GVOACKHGVGWQAY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 3427279) is 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC.

What is the InChIKey of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is GVOACKHGVGWQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7S/c1-5-13-37-20-12-8-17(14-22(20)36-6-2)25-24(26(32)21-11-7-16(3)38-21)27(33)28(34)31(25)29-30-19-10-9-18(35-4)15-23(19)39-29/h5,7-12,14-15,25,33H,1,6,13H2,2-4H3.

What are the key properties of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 546.60 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3427279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).